2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid

C12H11BrO5 — CID 166429800

IUPAC2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
SMILESC=C(COc1cc(C=O)c(Br)cc1OC)C(=O)O
InChIInChI=1S/C12H11BrO5/c1-7(12(15)16)6-18-11-3-8(5-14)9(13)4-10(11)17-2/h3-5H,1,6H2,2H3,(H,15,16)
InChIKeyQZLVOYVFZYLXDB-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.29
Rot. Bonds6

About 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid

2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid (PubChem CID 166429800) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
PubChem CID166429800
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Name2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
SMILESC=C(COc1cc(C=O)c(Br)cc1OC)C(=O)O
InChIInChI=1S/C12H11BrO5/c1-7(12(15)16)6-18-11-3-8(5-14)9(13)4-10(11)17-2/h3-5H,1,6H2,2H3,(H,15,16)
InChIKeyQZLVOYVFZYLXDB-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
2-bromo-4-methoxy-5-(methoxymethoxy)benzaldehyde
CID 16637937
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-cyclopentylacetamide
CID 7568980
2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 8582246
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8582263
2-(5-bromo-4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide
CID 1309651
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7568704
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8582252
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7568900
(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 8582245
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(3-fluorophenyl)acetamide
CID 7568652
2-(5-chloro-4-formyl-2-methoxyphenoxy)acetic acid
CID 19575264

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid (CID 166429800) is 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid is C=C(COc1cc(C=O)c(Br)cc1OC)C(=O)O.
What is the InChIKey of 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid?
The InChIKey is QZLVOYVFZYLXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-7(12(15)16)6-18-11-3-8(5-14)9(13)4-10(11)17-2/h3-5H,1,6H2,2H3,(H,15,16).
What are the key properties of 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid?
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid has a molecular weight of 315.12 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid is sourced from PubChem (CID 166429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).